data_2P8 # _chem_comp.id 2P8 _chem_comp.name "(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2012-05-11 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 361.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2P8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list "PMQ PRO TPK" _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 2P8 C17 C17 C 0 1 N N N 41.570 37.333 84.026 1.426 -0.441 0.635 C17 PMQ 1 2P8 O18 O18 O 0 1 N N N 42.059 37.219 82.904 1.009 -1.576 0.503 O18 PMQ 2 2P8 N19 N19 N 0 1 N N N 42.330 37.792 85.022 2.710 -0.157 0.338 N19 PMQ 3 2P8 C20 C20 C 0 1 N N N 43.740 38.170 84.882 3.601 -1.215 -0.145 C20 PMQ 4 2P8 C21 C21 C 0 1 Y N N 44.499 37.079 85.613 4.970 -0.639 -0.403 C21 PMQ 5 2P8 C22 C22 C 0 1 Y N N 45.134 37.352 86.813 5.914 -0.623 0.607 C22 PMQ 6 2P8 C23 C23 C 0 1 Y N N 45.825 36.334 87.491 7.170 -0.095 0.370 C23 PMQ 7 2P8 C24 C24 C 0 1 Y N N 45.859 35.033 86.974 7.481 0.416 -0.876 C24 PMQ 8 2P8 C25 C25 C 0 1 Y N N 45.202 34.770 85.771 6.537 0.399 -1.885 C25 PMQ 9 2P8 C26 C26 C 0 1 Y N N 44.542 35.794 85.098 5.283 -0.133 -1.650 C26 PMQ 10 2P8 N16 N16 N 0 1 N N N 40.294 37.037 84.301 0.605 0.533 1.074 N PRO 11 2P8 C12 C12 C 0 1 N N S 39.366 36.537 83.302 -0.812 0.364 1.428 CA PRO 12 2P8 C10 C10 C 0 1 N N N 38.933 37.628 82.377 -1.581 -0.142 0.235 C PRO 13 2P8 O11 O11 O 0 1 N N N 39.165 38.812 82.617 -1.110 -0.042 -0.878 O PRO 14 2P8 C13 C13 C 0 1 N N N 38.147 36.042 84.086 -1.347 1.748 1.849 CB PRO 15 2P8 C14 C14 C 0 1 N N N 38.186 36.939 85.308 -0.354 2.727 1.169 CG PRO 16 2P8 C15 C15 C 0 1 N N N 39.653 37.196 85.603 0.980 1.943 1.285 CD PRO 17 2P8 C1 C1 C 0 1 N N R 36.381 38.723 80.676 -4.094 0.062 -1.533 C TPK 18 2P8 O2 O2 O 0 1 N N N 35.499 37.627 80.738 -5.065 -0.345 -2.500 O TPK 19 2P8 C3 C3 C 0 1 N N N 36.208 39.236 82.105 -4.689 1.153 -0.641 C3 TPK 20 2P8 O4 O4 O 0 1 N N N 37.025 40.363 82.330 -4.945 2.321 -1.424 O4 TPK 21 2P8 C5 C5 C 0 1 N N S 37.804 38.220 80.320 -3.695 -1.139 -0.673 CA TPK 22 2P8 C6 C6 C 0 1 N N N 37.773 37.380 79.033 -4.948 -1.745 -0.006 CB TPK 23 2P8 C7 C7 C 0 1 N N N 37.643 35.920 79.425 -4.436 -2.135 1.406 CG TPK 24 2P8 C8 C8 C 0 1 N N N 37.984 35.845 80.914 -3.436 -0.989 1.701 CD TPK 25 2P8 N9 N9 N 0 1 N N N 38.263 37.232 81.302 -2.794 -0.705 0.404 N TPK 26 2P8 HN19 HN19 H 0 0 N N N 41.910 37.884 85.925 3.043 0.748 0.443 HN19 PMQ 27 2P8 H20 H20 H 0 1 N N N 44.031 38.202 83.822 3.673 -2.001 0.607 H20 PMQ 28 2P8 H20A H20A H 0 0 N N N 43.928 39.151 85.344 3.203 -1.632 -1.070 H20A PMQ 29 2P8 H22 H22 H 0 1 N N N 45.098 38.348 87.228 5.671 -1.023 1.580 H22 PMQ 30 2P8 H23 H23 H 0 1 N N N 46.334 36.556 88.417 7.907 -0.082 1.159 H23 PMQ 31 2P8 H24 H24 H 0 1 N N N 46.384 34.247 87.497 8.462 0.829 -1.060 H24 PMQ 32 2P8 H25 H25 H 0 1 N N N 45.206 33.771 85.362 6.780 0.799 -2.859 H25 PMQ 33 2P8 H26 H26 H 0 1 N N N 44.055 35.583 84.158 4.547 -0.149 -2.440 H26 PMQ 34 2P8 H12 H12 H 0 1 N N N 39.808 35.705 82.734 -0.906 -0.338 2.257 HA PRO 35 2P8 H13 H13 H 0 1 N N N 37.218 36.183 83.514 -2.359 1.902 1.473 HB2 PRO 36 2P8 H13A H13A H 0 0 N N N 38.251 34.982 84.362 -1.317 1.860 2.933 HB3 PRO 37 2P8 H14 H14 H 0 1 N N N 37.668 37.887 85.101 -0.623 2.895 0.126 HG2 PRO 38 2P8 H14A H14A H 0 0 N N N 37.708 36.439 86.163 -0.299 3.670 1.714 HG3 PRO 39 2P8 H15 H15 H 0 1 N N N 39.803 38.213 85.994 1.417 2.081 2.274 HD2 PRO 40 2P8 H15A H15A H 0 0 N N N 40.043 36.464 86.326 1.678 2.266 0.512 HD3 PRO 41 2P8 H1 H1 H 0 1 N N N 36.054 39.483 79.951 -3.213 0.451 -2.044 H1 TPK 42 2P8 HO2 HO2 H 0 1 N N N 35.488 37.181 79.899 -5.877 -0.702 -2.115 HO TPK 43 2P8 H3 H3 H 0 1 N N N 35.156 39.515 82.264 -5.622 0.797 -0.205 H3 TPK 44 2P8 H3A H3A H 0 1 N N N 36.487 38.440 82.811 -3.985 1.396 0.155 H3A TPK 45 2P8 HO4 HO4 H 0 1 N N N 37.921 40.082 82.475 -5.324 3.056 -0.922 HO4 TPK 46 2P8 H5 H5 H 0 1 N N N 38.504 39.063 80.224 -3.204 -1.890 -1.291 HA TPK 47 2P8 H6 H6 H 0 1 N N N 36.914 37.678 78.414 -5.745 -1.005 0.064 HB2 TPK 48 2P8 H6A H6A H 0 1 N N N 38.703 37.532 78.466 -5.286 -2.627 -0.550 HB3 TPK 49 2P8 H7 H7 H 0 1 N N N 36.615 35.569 79.251 -5.251 -2.138 2.130 HG2 TPK 50 2P8 H7A H7A H 0 1 N N N 38.344 35.305 78.842 -3.930 -3.099 1.385 HG3 TPK 51 2P8 H8 H8 H 0 1 N N N 37.134 35.445 81.487 -3.965 -0.107 2.063 HD2 TPK 52 2P8 H8A H8A H 0 1 N N N 38.868 35.211 81.078 -2.693 -1.312 2.430 HD3 TPK 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 2P8 C1 O2 SING N N 1 2P8 C1 C3 SING N N 2 2P8 C1 C5 SING N N 3 2P8 C3 O4 SING N N 4 2P8 C5 C6 SING N N 5 2P8 C5 N9 SING N N 6 2P8 C6 C7 SING N N 7 2P8 C7 C8 SING N N 8 2P8 C8 N9 SING N N 9 2P8 N9 C10 SING N N 10 2P8 C10 O11 DOUB N N 11 2P8 C10 C12 SING N N 12 2P8 C12 C13 SING N N 13 2P8 C12 N16 SING N N 14 2P8 C13 C14 SING N N 15 2P8 C14 C15 SING N N 16 2P8 C15 N16 SING N N 17 2P8 N16 C17 SING N N 18 2P8 C17 O18 DOUB N N 19 2P8 C17 N19 SING N N 20 2P8 N19 C20 SING N N 21 2P8 C20 C21 SING N N 22 2P8 C21 C22 DOUB Y N 23 2P8 C21 C26 SING Y N 24 2P8 C22 C23 SING Y N 25 2P8 C23 C24 DOUB Y N 26 2P8 C24 C25 SING Y N 27 2P8 C25 C26 DOUB Y N 28 2P8 C1 H1 SING N N 29 2P8 O2 HO2 SING N N 30 2P8 C3 H3 SING N N 31 2P8 C3 H3A SING N N 32 2P8 O4 HO4 SING N N 33 2P8 C5 H5 SING N N 34 2P8 C6 H6 SING N N 35 2P8 C6 H6A SING N N 36 2P8 C7 H7 SING N N 37 2P8 C7 H7A SING N N 38 2P8 C8 H8 SING N N 39 2P8 C8 H8A SING N N 40 2P8 C12 H12 SING N N 41 2P8 C13 H13 SING N N 42 2P8 C13 H13A SING N N 43 2P8 C14 H14 SING N N 44 2P8 C14 H14A SING N N 45 2P8 C15 H15 SING N N 46 2P8 C15 H15A SING N N 47 2P8 N19 HN19 SING N N 48 2P8 C20 H20 SING N N 49 2P8 C20 H20A SING N N 50 2P8 C22 H22 SING N N 51 2P8 C23 H23 SING N N 52 2P8 C24 H24 SING N N 53 2P8 C25 H25 SING N N 54 2P8 C26 H26 SING N N 55 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 2P8 InChI InChI 1.03 "InChI=1S/C19H27N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-17,23-24H,4-5,8-13H2,(H,20,26)/t15-,16-,17-/m0/s1" 2P8 InChIKey InChI 1.03 KPSYULVHJGJVEA-ULQDDVLXSA-N 2P8 SMILES ACDLabs 12.01 "O=C(N1C(C(O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3" 2P8 SMILES_CANONICAL CACTVS 3.370 "OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3" 2P8 SMILES CACTVS 3.370 "OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)NCc3ccccc3" 2P8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O" 2P8 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)N2CCCC2C(=O)N3CCCC3C(CO)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 2P8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide" 2P8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(2S)-2-[(1R)-1,2-bis(oxidanyl)ethyl]pyrrolidin-1-yl]carbonyl-N-(phenylmethyl)pyrrolidine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2P8 "Create component" 2012-03-15 EBI #